SMIRKS
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:54])([H:55])[H:56])([O:3][H:48])[H:53])([C:6](=[O:7])[O:8][H:51])[H:52])[H:49].[N:9]([C:10]1:[N:11]:[C:12]([H:57]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:58]):[N:18]:2[C@:19]1([H:59])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:60])[O:27][P:28](=[O:29])([O:30][H:61])[O:31][P:32](=[O:33])([O:34][H:62])[O:35][H:63])([H:64])[H:65])([H:66])[C@:36]([O:37][H:67])([H:68])[C@:38]1([O:39][H:69])[H:70])([H:71])[H:72]>>[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[N:5]([C@@:4]([C@@:2]([C:1]([H:54])([H:55])[H:56])([O:3][H:48])[H:53])([C:6](=[O:7])[O:8][H:51])[H:52])[H:49].[H][O:31][P:28]([O:27][P:24]([O:23][C:22]([C@@:21]1([H:66])[O:20][C@:19]([N:18]2:[C:14]3:[N:13]:[C:12]([H:57]):[N:11]:[C:10]([N:9]([H:71])[H:72]):[C:15]:3:[N:16]:[C:17]:2[H:58])([H:59])[C@@:38]([O:39][H:69])([H:70])[C@@:36]1([O:37][H:67])[H:68])([H:64])[H:65])(=[O:25])[O:26][H:60])(=[O:29])[O:30][H:61].[H]O[P:32](=[O:33])([O:34][H:62])[O:35][H:63]
Derived Operators
EVODEX.1-F153 - Elemental Balance
| O | 2 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M253 - Mass Difference
115.06337
EVODEX.1-E816 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:51])-[H].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]-[#15:32]>>[#7:5](-[#6@:4])(-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[H])-[H:51].[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8]-[H].[#8:31](-[#15:32])-[H]
EVODEX.1-C1480 - Reaction Operator C
[H]-[#7:5].([#8:31]-[#15:32].[#6@:36]-[#6@:38])>>[H]-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:5].([H]-[#8:31].[#6@@:38]-[#6@@:36]).[H]-[#8]-[#15:32]
EVODEX.1-N1897 - Reaction Operator N
[H]-[#7:5](-[#6@@:4])-[H:49].([#15:28]-[#8:31]-[#15:32](=[#8:33])(-[#8:34])-[#8:35].[#8:37]-[#6@@:36](-[#6@@:21])(-[H:68])-[#6@:38](-[#6@:19])(-[#8:39])-[H:70])>>[H]-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:5](-[#6@@:4])-[H:49].([H]-[#8:31]-[#15:28].[#8:39]-[#6@:38](-[#6@:19])(-[H:70])-[#6@@:36](-[#6@@:21])(-[#8:37])-[H:68]).[H]-[#8]-[#15:32](=[#8:33])(-[#8:34])-[#8:35]
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7798
[H][N:5]([C@@:4]([C@@:2]([C:1]([H:54])([H:55])[H:56])([O:3][H:48])[H:53])([C:6](=[O:7])[O:8][H:51])[H:52])[H:49].[N:9]([C:10]1:[N:11]:[C:12]([H:57]):[N:13]:[C:14]2:[C:15]:1:[N:16]:[C:17]([H:58]):[N:18]:2[C@:19]1([H:59])[O:20][C@@:21]([C:22]([O:23][P:24](=[O:25])([O:26][H:60])[O:27][P:28](=[O:29])([O:30][H:61])[O:31][P:32](=[O:33])([O:34][H:62])[O:35][H:63])([H:64])[H:65])([H:66])[C@:36]([O:37][H:67])([H:68])[C@:38]1([O:39][H:69])[H:70])([H:71])[H:72].[O:40]=[C:41]([O:42][H:73])[C@:43]1([H:74])[C:44]([H:75])([H:76])[C:45]([H:77])([H:78])[C:46]([H:79])([H:80])[N:47]1[H:81]>>[C:1]([C@@:2]([O:3][H:48])([C@:4]([N:5]([C:41](=[O:40])[C@:43]1([H:74])[C:44]([H:75])([H:76])[C:45]([H:77])([H:78])[C:46]([H:79])([H:80])[N:47]1[H:81])[H:49])([C:6](=[O:7])[O:8][H:51])[H:52])[H:53])([H:54])([H:55])[H:56].[H][O:31][P:28]([O:27][P:24]([O:23][C:22]([C@@:21]1([H:66])[O:20][C@:19]([N:18]2:[C:14]3:[N:13]:[C:12]([H:57]):[N:11]:[C:10]([N:9]([H:71])[H:72]):[C:15]:3:[N:16]:[C:17]:2[H:58])([H:59])[C@@:38]([O:39][H:69])([H:70])[C@@:36]1([O:37][H:67])[H:68])([H:64])[H:65])(=[O:25])[O:26][H:60])(=[O:29])[O:30][H:61].[P:32](=[O:33])([O:34][H:62])([O:35][H:63])[O:42][H:73]